Parameterization results

Atoms

	RMSD	Maximum deviation	Average deviation	Pearson2	Number of atoms
Parameterization	0.0791	0.9498	0.0534	0.9592	122751
Validation	0.0854	1.1354	0.0565	0.9536	13639

Molecules

	RMSD	Maximum deviation	Average deviation	Pearson2	Number of molecules	Smallest molecule atoms	Largest molecule atoms	Average number of atoms
Parameterization	0.0741	0.2094	0.0546	0.9568	4027	5	124	30.482
Validation	0.0768	0.2173	0.057	0.9543	448	9	100	30.4442

Atomic types - Parameterization

Atomic type	RMSD	Maximum deviation	Average deviation	Pearson2	Number of atoms	%
Br	0.0497	0.1384	0.0362	0.3917	273	0.22
C	0.0882	0.6738	0.0657	0.914	48311	39.36
Cl	0.0602	0.3194	0.0474	0.6744	984	0.8
F	0.0654	0.3082	0.0387	0.4371	818	0.67
H	0.0436	0.211	0.0305	0.6632	51411	41.88
I	0.0442	0.1701	0.0328	0.274	1555	1.27
N	0.1181	0.4946	0.0942	0.8747	7086	5.77
O	0.0887	0.4718	0.0628	0.8167	9784	7.97
P	0.3524	0.9498	0.2646	0.7798	349	0.28
S	0.1708	0.6045	0.137	0.9716	2180	1.78

Atomic types - Validation

Atomic type	RMSD	Maximum deviation	Average deviation	Pearson2	Number of atoms	%
Br	0.0445	0.1572	0.0291	0.4934	63	0.46
C	0.094	0.5964	0.0683	0.8946	5351	39.23
Cl	0.0598	0.2686	0.0465	0.6846	100	0.73
F	0.0774	0.2201	0.0503	0.466	120	0.88
H	0.0489	0.2093	0.0338	0.6154	5708	41.85
I	0.0484	0.1316	0.0356	0.1798	179	1.31
N	0.1279	0.4432	0.0993	0.8746	793	5.81
O	0.0932	0.403	0.0643	0.7948	1025	7.52
P	0.3639	1.1354	0.268	0.7722	55	0.4
S	0.1791	0.5724	0.1406	0.9683	245	1.8

Legend: RMSD

< 0.05

< 0.1

< 0.15

< 0.2

< 0.3

< 0.4

>= 0.4

Type	Count	%
C-H	46451	36.81
C-C	43152	34.2
C-N	11170	8.85
C-O	8208	6.5
H-N	3301	2.62
C-S	2543	2.02
O-S	2019	1.6
C-I	1551	1.23
H-O	1438	1.14
N-O	1248	0.99
N-N	874	0.69
C-Cl	786	0.62
C-F	705	0.56
O-P	666	0.53
C-P	376	0.3
N-S	372	0.29
Br-C	245	0.19
S-S	226	0.18
H-S	206	0.16
N-P	199	0.16
Cl-S	121	0.1
F-S	109	0.09
O-O	91	0.07
Cl-N	77	0.06
Br-N	28	0.02
H-P	15	0.01
F-P	4	0.0
I-O	3	0.0
P-P	2	0.0
I-N	1	0.0

Set of molecules: DTP_large.sdf
Method: EEM
Optimization method: guided_minimization
Subset heuristic: 5
Samples: 500000
Minimization method: SLSQP
Date of parameterization: 2019-04-04 10:58
Time: 0:23:21
Number of cpu: 4
Command: ./mach.py --mode parameterization --method EEM --optimization_method guided_minimization --minimization_method SLSQP --parameters EEM.json --sdf DTP_large.sdf --ref_charges DTP_large.chg --data_dir results_data --cpu 4 --git_hash 2dc647db55f085e398df3be292a61ce3f46d7847 --atomic_types_pattern plain --subset_heuristic 5 --num_of_samples 500000 --validation 10
Github commit hash: 2dc647db55f085e398df3be292a61ce3f46d7847

parameters.json

Original parameters file

original_parameters.json

SDF file

DTP_large.sdf

Empirical charges file

DTP_large_EEM.chg

Reference charges file

DTP_large.chg

Molecules logs

molecules.log

Author: Ondrej Schindler
Email: dargen3@centrum.cz
Source code: https://github.com/dargen3/MACH
Licence: None